David Dubbeldam

University of Amsterdam

Publications

Implementation of energy and force grids in molecular simulations of porous materials

Youri A. Rana, Joseph Tapia, Shrinjay Sharma, Peng Bai, Sofia Calero, Thijs J. H. Vlugt & David Dubbeldam

Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

S. Sharma, J. Sleijfer, J. op de Beek, S. van der Zeeuw, D. Zorzos, S. Lasala, M. Rigutto, E. Zuidema, U. Agarwal, R. Baur, S. Calero, D. Dubbeldam, T. Vlugt

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

S. Sharma, M.S. Rigutto, R. Baur, U. Agarwal, E. Zuidema, S.R.G. Balestra, S. Calero, D. Dubbeldam, and T.J.H. Vlugt

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

S. Sharma, M.S. Rigutto, R. Baur, U. Agarwal, E. Zuidema, S.R.G. Balestra, S. Calero, D. Dubbeldam, and T.J.H. Vlugt